ethyl 5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H36N2O9S — CID 5006885

About ethyl 5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5006885) has the molecular formula C35H36N2O9S and a molecular weight of 660.75 g/mol. Its IUPAC name is ethyl 5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5006885
• Molecular Formula: C35H36N2O9S
• Molecular Weight: 660.75 g/mol
• Exact Mass: 660.21
• IUPAC Name: ethyl 5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCCOc4ccc(OC)cc4)c(OC)c3)c(=O)n2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C35H36N2O9S/c1-7-44-34(39)31-21(2)36-35-37(32(31)23-9-15-26(41-4)29(20-23)43-6)33(38)30(47-35)19-22-8-14-27(28(18-22)42-5)46-17-16-45-25-12-10-24(40-3)11-13-25/h8-15,18-20,32H,7,16-17H2,1-6H3
• InChIKey: ZQISHWFAEMCHCK-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 116.04 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.75
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5006885) is ethyl 5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCCOc4ccc(OC)cc4)c(OC)c3)c(=O)n2C1c1ccc(OC)c(OC)c1.

What is the InChIKey of ethyl 5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ZQISHWFAEMCHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O9S/c1-7-44-34(39)31-21(2)36-35-37(32(31)23-9-15-26(41-4)29(20-23)43-6)33(38)30(47-35)19-22-8-14-27(28(18-22)42-5)46-17-16-45-25-12-10-24(40-3)11-13-25/h8-15,18-20,32H,7,16-17H2,1-6H3.

What are the key properties of ethyl 5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 660.75 g/mol, XLogP of 4.29, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5006885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).